diff --git "a/Q9BY41_molecules.csv" "b/Q9BY41_molecules.csv"
--- "a/Q9BY41_molecules.csv"
+++ "b/Q9BY41_molecules.csv"
@@ -72796,3 +72796,1515 @@ rxn:5:228906:193506:225633,O=C1CCN(S(=O)(=O)c2ccc(-c3ccnc(C(F)F)c3)cc2-c2ccc(N3C
 rxn:5:229065:193972:225666,Cc1cc(-c2ccnc(C#N)c2)c(S(=O)(=O)N2CCCCCC2)cc1-c1cc(F)cc(N2CCCCC2)c1,ZGNHCJQESHBOON-UHFFFAOYSA-N
 rxn:5:229226:193972:225849,Cc1cc(-c2ccc(C#N)s2)c(S(=O)(=O)N2CCCCCC2)cc1-c1cnc(N2CCCCC2)cc1F,DPCSOINYNHJIGD-UHFFFAOYSA-N
 rxn:5:229230:193972:225849,Cc1cc(-c2cc(C#N)cs2)c(S(=O)(=O)N2CCCCCC2)cc1-c1cnc(N2CCCCC2)cc1F,LBEQAMRYDAAMSG-UHFFFAOYSA-N
+rxn:4:173338:224609,COC(=O)C(C(=O)OC)C(=O)c1ccc(-c2cnccc2C(=O)N(C(C)C)C(C)C)cc1,DRUGDQNSRKEMJZ-UHFFFAOYSA-N
+rxn:4:173451:222935,CN(C)S(=O)(=O)NCc1ccc(-c2ccc(OCC(F)(F)F)cc2C(=O)OC(C)(C)C)cc1,GRYKTGVWFBIUBP-UHFFFAOYSA-N
+rxn:4:173527:223809,COc1cc(S(=O)(=O)Oc2cccc(C(C)=O)c2)c(OC)cc1-c1cc(N2CCOCC2)cc(N2CCOCC2)c1,ZDVUTVZHPPRBGH-UHFFFAOYSA-N
+rxn:4:173573:225899,Cc1cc(-c2ccccc2C(=O)CCCCC2OCC(C)(C)CO2)n(C(=O)OC(C)(C)C)n1,IMFHZVOJCVNWHY-UHFFFAOYSA-N
+rxn:4:173613:222868,CCOC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1-c1ccccc1NC(=O)OC(C)(C)C)C2=O,VPSUBRQNPRYPGJ-UHFFFAOYSA-N
+rxn:4:173636:222971,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3ccc(NC(=O)C(C)(C)C)cc3)ccc1OC)C2=O,LMOCCXGSPNMMEO-UHFFFAOYSA-N
+rxn:4:173636:223623,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3ccccc3COc3ccc(C(C)(C)C)cc3C)ccc1OC)C2=O,ZQBMXXJHNDXDHM-UHFFFAOYSA-N
+rxn:4:173636:225264,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3ccc(C(=O)OC)c(C(=O)OC)c3)ccc1OC)C2=O,KPTOMMORCNDKMM-UHFFFAOYSA-N
+rxn:4:173653:224847,CC(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)cc1)C2=O,VCGBFQPAEBMTHV-UHFFFAOYSA-N
+rxn:4:173657:222971,CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccccc1-c1ccc(NC(=O)C(C)(C)C)cc1)C2=O,SPQPJZXKOFXIAY-UHFFFAOYSA-N
+rxn:4:173664:223637,COC(=O)Cc1c(C)c2cc(Cl)c(OCc3cccc(-c4ccccc4C4CCCN(C(=O)OC(C)(C)C)C4)c3)cc2oc1=O,FKORALACGHASHS-UHFFFAOYSA-N
+rxn:4:173697:223698,Cc1oc2cc(OCC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc(-c2ccc(OC(F)(F)F)c(S(=O)(=O)N3CCCC3)c2)cc1,VQPVHIPARWLYDK-UHFFFAOYSA-N
+rxn:4:173931:224371,CCCOc1ccc(-c2cnc(N3CCC(C(=O)OC)CC3)nc2)c(C(=O)C(F)F)c1F,AICIYPSMUDBQKU-UHFFFAOYSA-N
+rxn:4:174393:223559,CCOc1cccc(-c2ccc(-c3ccc4c(c3)C(C)=CC(C)(C)N4C(=O)OC(C)(C)C)c(C(=O)OC)c2)c1,SDWQIUOBBDDGHM-UHFFFAOYSA-N
+rxn:4:174406:224089,COC(=O)C1(c2ccc(-c3ccc(OCCN4CCC(C)CC4)cc3)cc2)CC(OC)(OC)C1,VMXXMZCPEDAJTB-UHFFFAOYSA-N
+rxn:4:174407:222863,CCCCNC(=O)c1cc(-c2cccc(C3(C(=O)OC)CC(OC)(OC)C3)c2)ccc1Cl,SCQLYRZFOOSWKI-UHFFFAOYSA-N
+rxn:4:174414:223559,CCc1cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c(OCc2ccccc2)cc1OC,CYNWEMKKCYUNCW-UHFFFAOYSA-N
+rxn:4:174490:222815,CC(C)C(=O)NS(=O)(=O)c1ccc(-c2cccc(C(=O)CCCC3OCC(C)(C)CO3)c2)cc1,DVUPVIFVMZOMDN-UHFFFAOYSA-N
+rxn:4:174522:222815,CC(C)C(=O)NS(=O)(=O)c1ccc(-c2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1,WZWXKWCMKHCGTI-UHFFFAOYSA-N
+rxn:4:174528:222875,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1cc(C(=O)NC(C)(C)C)ccc1F,VEIUTYAPPWKQHB-UHFFFAOYSA-N
+rxn:4:174605:223772,COC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1cccc(-c3cc4ccc(OC)cc4n3C(=O)OC(C)(C)C)c1)C2=O,BKNCXOWGUIMYFK-UHFFFAOYSA-N
+rxn:4:174634:223846,CCc1c(C)c2ccc(OCC(=O)c3ccc(-c4cc(C)cc(C5CC6CCC5(C)C6(C)C)c4)cc3)c(C)c2oc1=O,UKSAFJUXMFYFMY-UHFFFAOYSA-N
+rxn:4:175163:223687,CC(=O)C(Sc1ccc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1)C(C)=O,OEQRNOZVAZDISL-UHFFFAOYSA-N
+rxn:4:175166:223697,COC(=O)c1cc(OC)c(OC)cc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1C(F)(F)F,QHWKHHZMWLDZNV-UHFFFAOYSA-N
+rxn:4:175354:222465,CCOC(=O)[C@@H]1C[C@H]1c1ccc(F)c(-c2cc(C3CCCCC3)nc(C3CCCNC3)c2)c1,CRDCITIPNPXTIU-GBGBMPJPSA-N
+rxn:4:175716:222539,COc1ccc(C(=O)OC(C)(C)C)cc1-c1ccc2c(c1)CC(NC(=O)OC(C)(C)C)C2,OGTPYYLGJJUCNR-UHFFFAOYSA-N
+rxn:4:176018:222818,COC(=O)c1cc(-c2cc(OC)c(OCC3CCCCC3)cc2F)c(F)cc1NC(C)=O,DKWWSLYCCRLDKG-UHFFFAOYSA-N
+rxn:4:176050:225219,COc1cc(C2OCCCO2)c(-c2cnc(N3CCCCC3C)cc2F)c(OC)c1OC,UWLKDPQPQUGSSE-UHFFFAOYSA-N
+rxn:4:176147:223697,O=S(=O)(Oc1ccc(C2SCCCS2)cc1)c1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2C(F)(F)F)cc1,DFIJKHLZYPWNCS-UHFFFAOYSA-N
+rxn:4:176284:224320,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1ccccc1C=C1Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc2C1=O,SHJDVQTWIATIHR-UHFFFAOYSA-N
+rxn:4:176576:223574,COC(=O)Cc1ccc(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1F,LXXUXHNPGJLTFX-UHFFFAOYSA-N
+rxn:4:176633:222439,CCOC(=O)c1cc(F)cc(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2C(F)(F)F)c1Cl,ZMIZIRFVGIZQEK-UHFFFAOYSA-N
+rxn:4:176767:223507,COCCc1cc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl,BNUYADMLBJOEJN-UHFFFAOYSA-N
+rxn:4:176844:223606,CC(F)(F)COc1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)c(F)c2)cc1,HJRQORMWRQCKHG-UHFFFAOYSA-N
+rxn:4:177150:223575,COc1ccc(-c2ccccc2CN2CCN(C(=O)OC(C)(C)C)CC2)cc1CC(C)=O,CSOACZOERPHSIE-UHFFFAOYSA-N
+rxn:4:177990:223815,COc1cc(OC)c(C2OCCO2)cc1-c1ccc(Cl)c(CN2CCC3(CC2)OCCO3)c1,MAHKGACMDGSZJA-UHFFFAOYSA-N
+rxn:4:178283:223712,COc1ccc(-c2c(C)cc(OCC3CCOC3)cc2C)cc1C12CC3CC(CC(C3)C1)C2,GBQNTUSDJFWMSD-UHFFFAOYSA-N
+rxn:4:178296:224656,COC(=O)C1(c2ccc(F)c(-c3ccc(OC)c(OC4CCCC4)c3F)c2)CCC(=O)CC1,FIACQZFVRFMEMI-UHFFFAOYSA-N
+rxn:4:178362:223583,CCCC1CCC(c2ccc(-c3cn(C(=O)OC(C)(C)C)c4cc(C(=O)OC)ccc34)cc2)CC1,WLPNXJOYXKVVCG-UHFFFAOYSA-N
+rxn:4:178381:222884,CC(C)(C)NC(=O)c1cc(F)cc(-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c1,WENQHYUXTOYVDR-UHFFFAOYSA-N
+rxn:4:178384:228955,Fc1cc(Cl)c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1F,KYZCWFSBZDCDEW-UHFFFAOYSA-N
+rxn:4:178594:222986,Cc1cc(-c2cc(Cl)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)cc(C2CCCNC2)n1,KHXCVXIAIIPBMU-UHFFFAOYSA-N
+rxn:4:178597:227235,CCOc1ccc(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)cc1C#N,NKYVXAQEUJCOMM-UHFFFAOYSA-N
+rxn:4:178597:228382,COc1nc(C)c(Cl)cc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,VJXDBKKZGQFGBJ-UHFFFAOYSA-N
+rxn:4:178597:229243,Cc1nn(C)cc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,UTBDMBYRKVRHBM-UHFFFAOYSA-N
+rxn:4:178598:225090,CCOCc1cc(OC)c(-c2cccc(C3OC4CCCCC4c4cc(OC)c(OC)cc43)c2)c(OC)c1,SFRRQJXBLNPHPQ-UHFFFAOYSA-N
+rxn:4:178953:223839,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1cccc(C(F)(F)C(F)(F)F)c1F,ZMVMMHQIOAMZIC-UHFFFAOYSA-N
+rxn:4:179640:223669,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3c(C4CC4)cccc3C(F)(F)F)cn2)CC1,CZGSZKHLKFDVQD-UHFFFAOYSA-N
+rxn:4:180022:223815,COc1c(Cl)ccc(-c2ccc(Cl)c(CN3CCC4(CC3)OCCO4)c2)c1C1OCCO1,NXXHRVFNRPWGGQ-UHFFFAOYSA-N
+rxn:4:180024:223712,COc1ccc(-c2ccc(F)c(C3OCCO3)c2OC)cc1C12CC3CC(CC(C3)C1)C2,FACDRZDILGZWOA-UHFFFAOYSA-N
+rxn:4:180291:222389,COc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)c(C2OCCCO2)c1,NRCFEMJGGDYGQD-UHFFFAOYSA-N
+rxn:4:180317:223541,CS(=O)(=O)c1ccc(-c2ccc(-c3cc(F)c(F)cc3S(=O)(=O)N3CCC4(CC3)OCCO4)cc2Cl)cc1,YGUXVDJVMCPTCS-UHFFFAOYSA-N
+rxn:4:180498:223982,CCS(=O)(=O)N1CCN(c2ccc(-c3ccc(C4CCCOC4)cc3C3CC3)cc2)CC1,VCJZTVLVSOFZBO-UHFFFAOYSA-N
+rxn:4:180815:222465,COc1ccc(-c2cc(C3CCCCC3)nc(C3CCCNC3)c2)cc1C12CC3CC(CC(C3)C1)C2,BREXEPKYAONXGK-UHFFFAOYSA-N
+rxn:4:180815:223712,COc1ccc(-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1C12CC3CC(CC(C3)C1)C2,SDMSVURKQNRAEU-UHFFFAOYSA-N
+rxn:4:180815:225059,COc1ccc(-c2ccc(N3CCC(C)CC3)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2,AMHMSZRUVXZROD-UHFFFAOYSA-N
+rxn:4:181453:223503,COc1c(-c2c(F)cc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2F)ccc(C)c1F,GUNBPRWFYBMUHC-UHFFFAOYSA-N
+rxn:4:181968:223482,Cc1ccc(-c2ccc(-c3ccc(OC(F)(F)F)c(S(=O)(=O)N4CCC5(CC4)OCCO5)c3)cc2)cc1F,WSTUQNLHXYBLEJ-UHFFFAOYSA-N
+rxn:4:182284:223698,COc1cc2c(c(-c3ccc(OC(F)(F)F)c(S(=O)(=O)N4CCCC4)c3)c1)C(=O)CCC2,IMBRNHMRVWVYRB-UHFFFAOYSA-N
+rxn:4:182299:223712,COc1ccc(-c2cc3c(cc2C(C)=O)OCCCO3)cc1C12CC3CC(CC(C3)C1)C2,ZMHMKXZUXUYQDV-UHFFFAOYSA-N
+rxn:4:182304:223608,CC(C)C1Cc2c(cccc2-c2ccc(OC(F)(F)F)c(S(=O)(=O)N3CCOCC3)c2)C1=O,OAGGMHVJJRQDAL-UHFFFAOYSA-N
+rxn:4:182359:224777,COC1CCC2(CC1)Oc1ccc(-c3cnc(C4CCCC4)c(C(F)(F)F)c3)cc1C2=O,GOMPCZWYPKXEEA-UHFFFAOYSA-N
+rxn:4:182372:223969,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(C(F)(F)F)ccc3N3CCC(C)CC3)cc1C2=O,KPBNUQCRTQJWPZ-MGFGWZDJSA-N
+rxn:4:183212:223533,CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccc4c(c3)OCC(C)(C)C4=O)c(F)c2)CC1,RIEWHWSOROJYGD-UHFFFAOYSA-N
+rxn:4:183259:223712,COc1ccc(-c2ccc3c(c2)C2(CCOCC2)CC3=O)cc1C12CC3CC(CC(C3)C1)C2,QJIVDXXDIWYHHR-UHFFFAOYSA-N
+rxn:4:183269:223580,COC(=O)c1ccc2c(c1)cc(-c1cc3c(cc1C)C(C)(C)C=CC3(C)C)n2C(=O)OC(C)(C)C,UIFIIBAFCWDHIM-UHFFFAOYSA-N
+rxn:4:183270:223888,Cc1cc2c(cc1-c1ccc3c(c1)N(C(=O)OC(C)(C)C)CCC3)C(C)(C)CCC2(C)C,DELQJXTZSZRAJU-UHFFFAOYSA-N
+rxn:4:183271:225209,Cc1nc(N2CCCCC2C)ncc1-c1ccc2c(c1)OCCOCCOCCOCCO2,VJGIOCIMSABLLK-UHFFFAOYSA-N
+rxn:4:183273:223169,c1cc2c(cc1-c1cnc(C3CCNCC3)nc1)OCCOCCOCCOCCOCCOCCO2,CWZWVBLBLLUEGG-UHFFFAOYSA-N
+rxn:4:183274:227540,COc1c(F)cc(SC)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2,WCUPIPFOTDAWMO-UHFFFAOYSA-N
+rxn:4:183274:228424,COc1cc(F)c(Cl)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2,QDCKZCHOXIKMBM-UHFFFAOYSA-N
+rxn:4:183472:223831,CCOC(=O)COc1cccc([N+](=O)[O-])c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,OFXQARUCQOZRHF-UHFFFAOYSA-N
+rxn:4:183512:223838,CCOC(=O)Cc1cc(-c2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c(C#N)cc1C(F)F,DFUGHOFSPXYKNM-UHFFFAOYSA-N
+rxn:4:183522:223070,CCOC(=O)Cc1cc(C#N)c(C(F)(F)F)cc1-c1csc(NC(=O)OC(C)(C)C)c1,XYDWVJQDWOWOPN-UHFFFAOYSA-N
+rxn:4:183583:224590,COC(=O)C(C(=O)OC)c1ccc(-c2ccc(CN3CCC(C)CC3)cc2F)cc1[N+](=O)[O-],GWLHNPGXBFZULR-UHFFFAOYSA-N
+rxn:4:183640:223652,COC(=O)C(C(=O)OC)c1cc(-c2cc3c(Cl)ccc(OC)c3n2C(=O)OC(C)(C)C)c(C)cc1[N+](=O)[O-],QNWPKBRFQRWWDZ-UHFFFAOYSA-N
+rxn:4:183641:222943,O=C(CCOc1cccc(-c2ccc(F)c(S(=O)(=O)NC3CC3)c2)c1)ON1C(=O)CCC1=O,JYINQCRLLHORNO-UHFFFAOYSA-N
+rxn:4:183722:225354,CCOc1cc(-c2cccc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)cc(C(F)(F)F)c1F,WDQZPSNTBWKDCD-UHFFFAOYSA-N
+rxn:4:183741:224244,CCOc1cc(-c2ccc(Cl)c(C(=O)N3CCC(C)CC3)c2)ccc1S(=O)(=O)N(CC)CC,YKYJAYHWBSQNBI-UHFFFAOYSA-N
+rxn:4:183807:223840,COc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(OCC(C)C)c2)cc1S(=O)(=O)N1CCN(C)CC1,GUFINIQBYYKVOF-UHFFFAOYSA-N
+rxn:4:183836:222862,CCCCNC(=O)c1ccc(-c2ccc(OCC(=O)N(CC)C3CCS(=O)(=O)C3)cc2)cc1F,VVPCRZHAMYFHDJ-UHFFFAOYSA-N
+rxn:4:183866:223176,CCOC(=O)c1c(C)c(-c2cccc(CNS(C)(=O)=O)c2)c(C)n1C(=O)OC(C)(C)C,MQOSNLSJIMORNJ-UHFFFAOYSA-N
+rxn:4:183883:225891,COc1cc(-c2ccc(OCCC3CCN(CC(F)(F)F)CC3)cc2)cnc1C(OC)OC,RCTCFUAFEPGUOP-UHFFFAOYSA-N
+rxn:4:183935:222874,COc1cc(C(=O)N(C(C)C)C(C)C)c(-c2ccc(Cl)c(C(=O)NC(C)(C)C)c2)cc1OC,MGIFBARMEYGOPZ-UHFFFAOYSA-N
+rxn:4:183960:223159,CCNC(=O)c1ccc(-c2ccc(OCC3CN(C(=O)OC(C)(C)C)C3)cc2C)cc1Cl,ZVRRVHNIUPEGEL-UHFFFAOYSA-N
+rxn:4:183980:226140,CCOc1cc(C=C2N=C(c3ccc(-c4cc(C(C)(C)C)ccc4OC)cc3)OC2=O)ccc1OC(C)=O,FMCFKZRXLLSRNP-UHFFFAOYSA-N
+rxn:4:183985:223074,CC(C)[Si](Oc1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)c(C#N)c1)(C(C)C)C(C)C,NHKUAHNEPOXBAS-UHFFFAOYSA-N
+rxn:4:184010:226732,CCOc1ccc(-c2ccc(C#N)c(C(F)(F)F)c2)cc1S(=O)(=O)N(CC)C1CCCCC1,UXELSTOTWRUXER-UHFFFAOYSA-N
+rxn:4:184017:224392,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1,PIVQKFANEKIBFX-UHFFFAOYSA-N
+rxn:4:184025:224220,CC(C)(C)OC(=O)N1CCC(COc2cc(-c3ccc(OCc4ccc(F)cc4)c(Cl)c3)ccc2Cl)CC1,YIUAZPZGPPKXMR-UHFFFAOYSA-N
+rxn:4:184040:224915,Cc1cc(N2CCCCC2C)ccc1-c1ccccc1C(=O)N1CCC(COCc2ccc(F)cc2)CC1,MFZZSGKLKDVJCT-UHFFFAOYSA-N
+rxn:4:184055:227242,CCCOc1cccc(F)c1-c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1,VVUVYIHBRTXORI-UHFFFAOYSA-N
+rxn:4:184080:224754,COc1cc(C=C2N=C(c3ccccc3)OC2=O)c(-c2ccccc2S(=O)(=O)N2CCCCC2)cc1OCc1ccccc1Cl,GJRFOGWBWYNJMJ-UHFFFAOYSA-N
+rxn:4:184096:228612,COc1cccc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CCC(C)(C)CC3)cc2)c1C,RYYROTJGWGZIHL-UHFFFAOYSA-N
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+rxn:4:213114:224634,COc1ccc(-c2cnc(OC3CCCN(S(=O)(=O)Cc4ccc(F)cc4)C3)nc2)cc1CN1CCOCC1,IUXIDWCGILPBIM-UHFFFAOYSA-N
+rxn:4:213132:223787,CN1CCN(CCCOc2ccc(-c3cnc(OCC4CCCN(C(=O)C(C)(C)C)C4)nc3)cc2F)CC1,YQDUDMRUKVYDCG-UHFFFAOYSA-N
+rxn:4:213184:222619,Cc1cnc(OC2CCN(C(=O)Cc3ccc(F)cc3-c3ccc(CNC(=O)C4CCCCC4)cc3)CC2)nc1,GHTUSEPXKBQVQR-UHFFFAOYSA-N
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+rxn:4:213192:223167,CC(=O)N1CCN(c2cc(C(=O)OC(C)(C)C)cc(-c3ccnc(N4CCNCC4)c3)n2)CC1,HFVINDJILSTIEG-UHFFFAOYSA-N
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+rxn:4:213202:224325,Cc1ccc(OCC2CCN(S(=O)(=O)c3ccccc3-c3ccc(C4=CCN(S(C)(=O)=O)CC4)cc3)CC2)nn1,ZLGRDKOXKMWAJW-UHFFFAOYSA-N
+rxn:4:213203:225215,Cc1ccc(OCC2CCN(S(=O)(=O)c3ccc(-c4ccnc(N5CCC(C)CC5)c4Cl)cc3)CC2)nn1,RSERBLYLCYMXNU-UHFFFAOYSA-N
+rxn:4:213215:227564,COc1ccc(Cl)c(-c2cnc(OCC3CCN(CC4CCOCC4)CC3)nc2)c1OC,MUKKMGFPNZHFAL-UHFFFAOYSA-N
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+rxn:4:213260:222806,CCCNC(=O)c1cc(-c2cnc(OCC3CCCN(CC4CCS(=O)(=O)CC4)C3)nc2)cc([N+](=O)[O-])c1,MVWJJXYSCSOWCS-UHFFFAOYSA-N
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+rxn:4:213265:223169,O=C(c1ccc(-c2cnc(C3CCNCC3)nc2)o1)N1CCC(N2CCC(Oc3nccs3)CC2)CC1,HYIFBOULXRLHJI-UHFFFAOYSA-N
+rxn:4:213268:222905,C[C@H]1C[C@@H](c2nc(-c3ccc(-c4cccnc4NC(=O)OC(C)(C)C)cc3)c[nH]2)N(C(=O)OC(C)(C)C)C1,ZUYFXQOHEDGNLT-MBSDFSHPSA-N
+rxn:4:213272:226844,O=C(c1ccc(N2CCOCC2)cc1)N1CCC(Oc2ccc(-c3ccnc(C(=O)C(F)(F)F)c3)cn2)C1,BLBDIMQIDHBKDW-UHFFFAOYSA-N
+rxn:4:213428:222899,CCCCNS(=O)(=O)c1ccc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)ccc3c2)cc1,RQYIWQQLLZVELR-LJAQVGFWSA-N
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+rxn:4:213447:224485,CCC(=O)N1N=C(c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1ccc(-c2ccn([Si](C(C)C)(C(C)C)C(C)C)c2)cc1,OMJLXJPIZYXWHN-UHFFFAOYSA-N
+rxn:4:213451:226574,CCc1ccc(N=C2SC(=C3C(=O)N(CC)c4ccc(-c5ccc(Cl)c(C(=O)N(C)C)c5)cc43)C(=O)N2c2ccc(CC)cc2)cc1,KHBHRVVHUQFFBY-UHFFFAOYSA-N
+rxn:4:213474:223218,Cc1c(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CC6(CC6)CN5C(=O)OC(C)(C)C)[nH]4)ccc2-3)ccc2c1NCCO2,SNUSEZMMMJQVGU-LJAQVGFWSA-N
+rxn:4:213480:225632,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4cccc(N5CCN(C)CC5)c4)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,URIVXBYQGBIVEU-IYYFJEEQSA-N
+rxn:4:213480:225868,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4ccc(N5CCOCC5)c(F)c4)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,PGEMCVQFKVTRSL-CPPXEKLYSA-N
+rxn:4:213513:223594,CN(C)CCOc1ncc(-c2cc(Cl)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cn1,AWLBCIKZPMEAGG-UHFFFAOYSA-N
+rxn:4:213617:222588,O=C(c1ccc(-c2ccc(OCCN3CCC(O)CC3)c(F)c2)o1)N1CCC(Oc2nncs2)CC1,HTWCMUWHOQDXRV-UHFFFAOYSA-N
+rxn:4:213630:223754,CC1CCN(CCCOc2ccc(-c3cnn(CC4CCN(CC(F)F)CC4)c3)cc2Cl)CC1,OKTGVHJUBPEHPK-UHFFFAOYSA-N
+rxn:4:213653:224755,O=C(c1ccc(F)c(-c2cncc(C(=O)N3CC(CN4C(=O)COC4=O)C3)c2)c1)N1CCOCC1,QMYNUCICNIHZLA-UHFFFAOYSA-N
+rxn:4:213653:224975,CCN1CCN(c2ccc(-c3cncc(C(=O)N4CC(CN5C(=O)COC5=O)C4)c3)cc2)CC1,DOLHQMGVMUKGCZ-UHFFFAOYSA-N
+rxn:4:213681:223981,CCN1CCN(S(=O)(=O)c2ccc(-c3cnn(CC4CN(S(=O)(=O)c5cc(F)cc(F)c5)C4)c3)cc2)CC1,PEUDIFOYQMOEKA-UHFFFAOYSA-N
+rxn:4:213692:223098,CC(=O)NS(=O)(=O)c1ccc(-c2cnn(C(C)C(=O)N3CCC(C(F)(F)F)CC3)c2)cc1,OVGPQIQBDGIXNX-UHFFFAOYSA-N
+rxn:4:213759:224485,CC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)cn2)c1,RJFTZDIPMXFNSX-UHFFFAOYSA-N
+rxn:4:213764:225943,CC(C)(C)OC(=O)N1CCC(c2cnc(-c3ccc(C(=O)N4CCOCC4)s3)cn2)C1,GAUBYJQSDJNTMO-UHFFFAOYSA-N
+rxn:4:213796:224649,Fc1ccc(OCC2CCCCO2)c(-c2cnn(CC3CN(CC4CCOCC4)C3)c2)c1,HAFJBBPIWOLKAN-UHFFFAOYSA-N
+rxn:4:213798:223945,CC(C)(C)OC(=O)N1CCOC(c2cnc(-c3ccc(OCCCN4CCOCC4)c(F)c3)cn2)C1,LAQLJRJCNGVETH-UHFFFAOYSA-N
+rxn:4:213802:222605,COc1ccc(S(=O)(=O)NC2CCCC2)cc1-c1cccnc1OC1CCN(S(=O)(=O)N(C)C)CC1,ZEKAGMKDPQMFBJ-UHFFFAOYSA-N
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+rxn:4:213889:223098,CC(=O)NS(=O)(=O)c1ccc(-c2cc(C3CCCN(C(=O)OC(C)(C)C)C3)ncn2)cc1,IPLWZBMZTLKDAN-UHFFFAOYSA-N
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+rxn:4:213900:223945,CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccc(OCCCN4CCOCC4)c(F)c3)cn2)C1,VJTBCEBAKZKDFE-UHFFFAOYSA-N
+rxn:4:213932:224685,O=C1CCN(C(=O)c2cccc(-c3cnc(N4CCOC(C(=O)N5CCCC5)C4)c(C(F)(F)F)c3)c2)CC1,WGPMYIUPOLEEDW-UHFFFAOYSA-N
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+rxn:4:220546:223981,CCN1CCN(S(=O)(=O)c2ccc(-c3ccc(N4CCN(c5ncnc6c5CCC6)CC4)cc3)cc2)CC1,XITXVWBKWIJFCM-UHFFFAOYSA-N
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+rxn:4:221180:223973,Cc1cc(C(=O)N2CCC(COc3ncc(-c4ccc(N5CCCC(C)C5)cc4C(F)(F)F)cn3)CC2)nn1C,NGOFGWNOUIOXIP-UHFFFAOYSA-N
+rxn:4:221180:224963,Cc1cc(C(=O)N2CCC(COc3ncc(-c4cccc(COC5CCOCC5)c4)cn3)CC2)nn1C,YBDMSJUAZOROLK-UHFFFAOYSA-N
+rxn:4:221181:224196,CCN1CCN(Cc2cc(F)cc(-c3cnc(OCC4CCCN(C(=O)c5cc(C)n(C)n5)C4)nc3)c2)CC1,BHDXAAJMVJQPEM-UHFFFAOYSA-N
+rxn:4:221191:222632,Cc1cc(N2CCCC(COc3ncc(-c4cccc(C(=O)NCCN5CCCC5)c4)cn3)C2)nc(C2CC2)n1,MVYIDEXSYKQELZ-UHFFFAOYSA-N
+rxn:4:221205:226719,CCOC(=O)c1cnc(Cl)c(-c2ccc(CCN3CCN(c4ccnc(N5CCOCC5)n4)CC3)cc2)c1,JRACEZQSNSDOLC-UHFFFAOYSA-N
+rxn:4:221209:222882,Cc1nc(N2CCOCC2)cc(N2CCN(CCc3ccc(-c4cc(F)ccc4C(=O)NC(C)(C)C)cc3)CC2)n1,IGBAJMWGOADDSF-UHFFFAOYSA-N
+rxn:4:221232:226249,CCCCOc1cc(Cl)cc(-c2cnc(OCC3CCCN(c4nc5c(cc4C#N)COCC5)C3)nc2)c1,JEVRITLIFSIFET-UHFFFAOYSA-N
+rxn:4:221249:225943,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccc(C(=O)N6CCOCC6)s5)cnn4c3)cc2)CC1,NRTNIJMWMWXYRB-UHFFFAOYSA-N
+rxn:4:221313:224254,CC1CCCN(C(=O)c2cc(-c3cncc(C(=O)N4CC(S(=O)(=O)c5nncn5C)C4)c3)ccc2F)C1,RHOCDDJYXSHIEQ-UHFFFAOYSA-N
+rxn:4:221329:223606,CSc1ncc(-c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)c(F)c2)c(N2CC(Cn3cc(C)cn3)C2)n1,VKXDPWKOTKJYNW-UHFFFAOYSA-N
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+rxn:4:221395:222429,O=C(NCc1ccc(-c2cnc(N3CCC(Cn4cnc(C5CC5)cc4=O)CC3)nc2)cc1)c1ccc(F)cc1C(F)(F)F,BCTFFUHQOPLMFT-UHFFFAOYSA-N
+rxn:4:221395:223689,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(N4CCC(Cn5cnc(C6CC6)cc5=O)CC4)nc3)ccc2OC)CC1,OLKIWHNSPUFMHN-UHFFFAOYSA-N
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+rxn:5:228560:178295:226154,CCSc1ccccc1-c1ccc(-c2ccc(C(C)(C)C)cc2OC)cc1C1(C(=O)OC)CCC(=O)CC1,FGSBIPCUFFFHDG-UHFFFAOYSA-N
+rxn:5:228580:193506:225849,O=C1CCN(S(=O)(=O)c2ccc(-c3cccnc3C3CC3)cc2-c2cnc(N3CCCCC3)cc2F)CC1,ZKAIZQHJIGAQGC-UHFFFAOYSA-N
+rxn:5:228582:178295:226140,COC(=O)C1(c2cc(-c3cc(C(C)(C)C)ccc3OC)ccc2-c2cnccc2C(C)C)CCC(=O)CC1,GWXGHZBPCVZEOD-UHFFFAOYSA-N
+rxn:5:228622:178295:226140,CCc1cc(F)ccc1-c1ccc(-c2cc(C(C)(C)C)ccc2OC)cc1C1(C(=O)OC)CCC(=O)CC1,HPAKLNIKDGUPSB-UHFFFAOYSA-N
+rxn:5:228708:193869:225454,Cc1cc(-c2cncnc2C2CC2)c(S(=O)(=O)N2CCCCC2)cc1-c1ccc(C2=CCN(C)CC2)cc1,BUTQMNMQGOQRHH-UHFFFAOYSA-N
+rxn:5:228721:178295:227044,COC(=O)C1(c2cc(-c3ccc(C(=O)C4CC4)cc3)ccc2-c2ccnn2C(C)(C)C)CCC(=O)CC1,WCFXESVQXUIXPO-UHFFFAOYSA-N
+rxn:5:228987:193972:225639,Cc1cc(C)cc(-c2cc(C)c(-c3cccnc3N3CCC(C)CC3)cc2S(=O)(=O)N2CCCCCC2)c1,CGHLVLRANOITMQ-UHFFFAOYSA-N
+rxn:5:228995:193972:225470,CCc1cncc(-c2cc(C)c(-c3ccc(N4CCC(C)CC4)cc3)cc2S(=O)(=O)N2CCCCCC2)c1,WZUDHYOFPWKBTJ-UHFFFAOYSA-N